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Compound Detail

CHEMBL44569

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CCCN(CCC)[C@@H]1CCc2cccc(-c3ccco3)c2[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL44569
Phase Preclinical
Structure Type MOL
InChI Key KWDLVEVMEUOSDX-VQIMIIECSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

311.5
MW (Da)
5.49
ALogP
2
HBA
0
HBD
16.4
PSA (Ų)
0.70
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO
MW 311.47
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.31

Literature References

PubMed DOI Target Context # Activities
7530773 10.1021/jm00001a020 Rattus norvegicus 11
7530773 10.1021/jm00001a020 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine